(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide

C22H22F3N3O — CID 162650012

IUPAC(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
SMILESCc1ccc([C@H](N[C@@H](Cc2ccccc2)C(=O)NC2(C#N)CC2)C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O/c1-15-7-9-17(10-8-15)19(22(23,24)25)27-18(13-16-5-3-2-4-6-16)20(29)28-21(14-26)11-12-21/h2-10,18-19,27H,11-13H2,1H3,(H,28,29)/t18-,19-/m0/s1
InChIKeyZUNYMVNPCXIUAW-OALUTQOASA-N
MW401.43 g/mol
LogP3.97
Rot. Bonds7

About (2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide

(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide (PubChem CID 162650012) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
PubChem CID162650012
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
SMILESCc1ccc([C@H](N[C@@H](Cc2ccccc2)C(=O)NC2(C#N)CC2)C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O/c1-15-7-9-17(10-8-15)19(22(23,24)25)27-18(13-16-5-3-2-4-6-16)20(29)28-21(14-26)11-12-21/h2-10,18-19,27H,11-13H2,1H3,(H,28,29)/t18-,19-/m0/s1
InChIKeyZUNYMVNPCXIUAW-OALUTQOASA-N
XLogP3.97
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1-cyanocyclopropyl)-5,5-difluoro-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]hexanamide
CID 142727456
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]ethyl]amino]pentanamide
CID 11577510
N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 73034400
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972865
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 59767796
(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide
CID 87345222
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-(114C)methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 132527240
(2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
CID 11398597
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 90185641
(2S)-2-[[(1S)-1-[4-[4-(2-amino-2-oxoethyl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
CID 11226200

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide (CID 162650012) is (2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide is Cc1ccc([C@H](N[C@@H](Cc2ccccc2)C(=O)NC2(C#N)CC2)C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide?
The InChIKey is ZUNYMVNPCXIUAW-OALUTQOASA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-15-7-9-17(10-8-15)19(22(23,24)25)27-18(13-16-5-3-2-4-6-16)20(29)28-21(14-26)11-12-21/h2-10,18-19,27H,11-13H2,1H3,(H,28,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide?
(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide has a molecular weight of 401.43 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide is sourced from PubChem (CID 162650012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).